carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium

C31H31NOP2Re-4 — CID 135084555

IUPACcarbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium
SMILES[CH2-]P(c1ccccc1)c1ccccc1.[CH3-].[N-]=O.[Re].c1cc[cH-]c1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C13H12P.C12H11P.C5H5.CH3.NO.Re/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;1-2;/h2-11H,1H2;1-10,13H;1-5H;1H3;;/q-1;;3*-1;
InChIKeyDEGRAJDGEUMPPL-UHFFFAOYSA-N
MW681.75 g/mol
LogP7.40
Rot. Bonds4

About carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium

carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium (PubChem CID 135084555) has the molecular formula C31H31NOP2Re-4 and a molecular weight of 681.75 g/mol. Its IUPAC name is carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium.

Molecular Properties

Compound Namecarbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium
PubChem CID135084555
Molecular FormulaC31H31NOP2Re-4
Molecular Weight681.75 g/mol
Exact Mass682.15
IUPAC Namecarbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium
SMILES[CH2-]P(c1ccccc1)c1ccccc1.[CH3-].[N-]=O.[Re].c1cc[cH-]c1.c1ccc(Pc2ccccc2)cc1
InChIInChI=1S/C13H12P.C12H11P.C5H5.CH3.NO.Re/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;1-2;/h2-11H,1H2;1-10,13H;1-5H;1H3;;/q-1;;3*-1;
InChIKeyDEGRAJDGEUMPPL-UHFFFAOYSA-N
XLogP7.40
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(cyclopenta-1,3-diene);diphenylphosphane;iron(2+)
CID 172843906
methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium;triphenylphosphanium
CID 135013959
CID 154089433
CID 154089433
magnesium;methanidyl(diphenyl)phosphane;chloride
CID 87245376
copper(1+);diphenylphosphane;hydride;triphenylphosphane
CID 122655243
diphenylphosphane;zinc
CID 160591319
bis(diphenylphosphane);zinc
CID 160732089
bis(diphenylphosphane);nickel
CID 172733587
diphenylphosphane;phosphorous acid
CID 158763055
diphenylphosphane;iron(3+);methanone
CID 174711189
bicyclo[2.2.2]octa-1,3,5,7-tetraene;diphenylphosphane
CID 18326967
CID 66920881
CID 66920881

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium?
The IUPAC name of carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium (CID 135084555) is carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium.
What is the SMILES notation for carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium?
The canonical SMILES for carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium is [CH2-]P(c1ccccc1)c1ccccc1.[CH3-].[N-]=O.[Re].c1cc[cH-]c1.c1ccc(Pc2ccccc2)cc1.
What is the InChIKey of carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium?
The InChIKey is DEGRAJDGEUMPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12P.C12H11P.C5H5.CH3.NO.Re/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;;1-2;/h2-11H,1H2;1-10,13H;1-5H;1H3;;/q-1;;3*-1;.
What are the key properties of carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium?
carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium has a molecular weight of 681.75 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclopenta-1,3-diene;diphenylphosphane;methanidyl(diphenyl)phosphane;nitroxyl anion;rhenium is sourced from PubChem (CID 135084555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).